Treffer: Teacups, a Python Package for the Simulation of Time-Resolved EPR Spectra of Spin-Polarized Multi-Spin Systems.

Title:
Teacups, a Python Package for the Simulation of Time-Resolved EPR Spectra of Spin-Polarized Multi-Spin Systems.
Authors:
Quintes T; Institute of Physical Chemistry, University of Freiburg, Albertstraße 21, 79104 Freiburg, Germany., Weber S; Institute of Physical Chemistry, University of Freiburg, Albertstraße 21, 79104 Freiburg, Germany., Richert S; Institute of Physical Chemistry, University of Freiburg, Albertstraße 21, 79104 Freiburg, Germany.
Source:
The journal of physical chemistry. A [J Phys Chem A] 2025 Apr 10; Vol. 129 (14), pp. 3375-3388. Date of Electronic Publication: 2025 Mar 28.
Publication Type:
Journal Article
Language:
English
Journal Info:
Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: PubMed not MEDLINE; MEDLINE
Imprint Name(s):
Original Publication: Washington, D.C. : American Chemical Society, c1997-
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Entry Date(s):
Date Created: 20250328 Latest Revision: 20250416
Update Code:
20250416
PubMed Central ID:
PMC11995384
DOI:
10.1021/acs.jpca.5c01512
PMID:
40152748
Database:
MEDLINE

Weitere Informationen

Spin-polarized magnetic systems, generated by the interaction of photoactive molecules with light, play a key role in a wide range of scientific applications. Representative examples are OLEDs, organic photovoltaics, and singlet fission. Further, they are important intermediates in certain biological processes including photosynthesis and, possibly, avian magnetoreception. Transient continuous-wave electron paramagnetic resonance (trEPR) spectroscopy is a powerful tool to reveal the temporal evolution of nonequilibrium spin states, which contains valuable information on any photoinduced dynamic processes occurring in these systems. For the analysis of the recorded trEPR data, simulations are essential. While the simulation of static trEPR spectra is supported well by tools like EasySpin, the simulation of time-resolved trEPR data is less developed. Here, we introduce teacups, a new freely available and well-documented Python-based routine for the simulation of the temporal evolution of trEPR spectra. The internal dynamics of different spin-polarized systems can be analyzed, thereby enhancing our mechanistic understanding. In this manuscript, we explain the theoretical background and provide a description of the features and setup of teacups. Further, a step-by-step example for data analysis is provided.